Related papers: Multilayer Structures of Graphene and Pt Nanoparti…
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
We investigate through analytic calculations the surface plasmon dispersion relation for monolayer graphene sheets and a separated parallel pair of graphene monolayers. An approximate form for the dispersion relation for the monolayer case…
Graphene monolayer grown by Si evaporation from the 0001 surface of SiC displays a moir\'e pattern of corrugation whose structure is ambiguous: different measurements and theoretical studies show either protruding bumps surrounded by…
The structures, cohesive energies and HOMO-LUMO gaps of graphene nanoflakes and corresponding polycyclic aromatic hydrocarbons for a large variety of size and topology are investigated at the density functional based tight-binding level.…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
Pt-based bimetallic nanoparticles have attracted significant attention as a promising replacement for expensive Pt nanoparticles. In the systematic design of bimetallic nanoparticles, it is important to understand their preferred atomic…
The nucleation of graphene on a transition metal (TM) surface, either on a terrace or near a step edge, is systematically explored using density functional theory (DFT) calculations and applying the two-dimensional (2D) crystal nucleation…
We combine small angle scattering experiments and simulations to investigate the internal structure and interactions of composite Poly(N-isopropylacrylamide)-Poly(ethylene glycol) (PNIPAM-PEG) microgels. At low temperatures the…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
The density of electronic one-particle states in monolayer graphene is studied by performing the Hybrid Monte-Carlo simulations of the tight-binding model for electrons on the pi orbitals of carbon atoms which make up the graphene lattice.…
Recent experiments have shown that the striking structure formation in dewetting films of evaporating colloidal nanoparticle suspensions occurs in an ultrathin `postcursor' layer that is left behind by a mesoscopic dewetting front. Various…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
Probabilistic graphical models combine the graph theory and probability theory to give a multivariate statistical modeling. They provide a unified description of uncertainty using probability and complexity using the graphical model.…
Nanometer-sized molecular structures exhibiting mechanical-like switching between discrete states are of great interest for their potential uses in nanotechnology and materials science. Designing such structures and understanding how they…
We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Using computational and theoretical approaches, we investigate the snap-through transition of buckled graphene membranes. Our main interest is related to the possibility of using the buckled membrane as a plate of capacitor with memory…